# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19051405
_database_code_depnum_ccdc_archive 'CCDC 2014175'
loop_
_audit_author_name
_audit_author_address
'Hailiang Liao'
;SYSU
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H23 Cl2 N3 S2'
_chemical_formula_sum            'C26 H23 Cl2 N3 S2'
_chemical_formula_weight         512.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.8755(2)
_cell_length_b                   17.2179(7)
_cell_length_c                   28.2672(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.483(4)
_cell_angle_gamma                90
_cell_volume                     2372.83(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4500
_cell_measurement_theta_min      5.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13365
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.609
_diffrn_reflns_theta_min         4.047
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -9.00   1.00   12.50    --  -41.14 -77.00-150.00  108
  2  ω    -24.00  63.00   1.00   12.50    --   41.14 -38.00  30.00   87
  3  ω     41.00 117.00   1.00   12.50    --   41.14-157.00  94.00   76
  4  ω    -32.00  63.00   1.00   14.50    --   41.14 -38.00-120.00   95
  5  ω     46.00 118.00   1.00   37.81    --  109.04-125.00   0.00   72
  6  ω     33.00 113.00   1.00   37.81    --  109.04 -30.00-180.00   80
  7  ω     93.00 178.00   1.00   37.81    --  109.04  30.00   0.00   85
  8  ω     99.00 178.00   1.00   37.81    --  109.04 125.00 -90.00   79
  9  ω     33.00 128.00   1.00   37.81    --  109.04 -77.00   0.00   95
 10  ω     81.00 124.00   1.00   37.81    --  109.04  30.00 -30.00   43
 11  ω    148.00 175.00   1.00   37.81    --  109.04  30.00 -30.00   27
 12  ω     88.00 178.00   1.00   37.81    --  109.04  61.00 120.00   90
 13  ω     26.00 110.00   1.00   37.81    --  109.04 -94.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4019
_reflns_number_total             4698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1334
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1002P)²+35.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.3522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00P(H00E,H00G), C00Q(H00H,H00J), C00U(H00K,
 H00N), C00V(H00O,H00P), C00W(H00Q,H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M), C00R(H00R), C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00X(H00U,H00V,H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 1.2540(5) 0.01333(14) 0.83333(9) 0.0418(6) Uani 1 1 d . . . . .
S002 S -0.4890(5) 0.60358(13) 0.78452(9) 0.0361(6) Uani 1 1 d . . . . .
S003 S -0.4419(5) 0.48842(14) 0.91421(9) 0.0368(6) Uani 1 1 d . . . . .
Cl04 Cl 1.0260(6) 0.01854(15) 0.93731(9) 0.0485(7) Uani 1 1 d . . . . .
N005 N 0.3255(14) 0.3462(4) 0.7799(3) 0.0268(15) Uani 1 1 d . . . . .
N006 N 0.6383(14) 0.2409(4) 0.7921(3) 0.0265(15) Uani 1 1 d . . . . .
N007 N 0.4106(15) 0.2419(4) 0.8870(3) 0.0295(16) Uani 1 1 d . . . . .
C008 C 0.4442(17) 0.2878(5) 0.8067(3) 0.0262(17) Uani 1 1 d . . . . .
C009 C 0.3321(18) 0.2891(5) 0.8535(3) 0.0276(18) Uani 1 1 d . . . . .
C00A C 0.7167(17) 0.1889(5) 0.8274(3) 0.0267(17) Uani 1 1 d . . . . .
C00B C 0.1310(17) 0.3843(5) 0.8076(3) 0.0262(17) Uani 1 1 d . . . . .
C00C C 0.6159(18) 0.1896(5) 0.8728(3) 0.0308(19) Uani 1 1 d . . . . .
C00D C 1.0097(19) 0.0830(5) 0.8492(3) 0.032(2) Uani 1 1 d . . . . .
C00E C -0.2074(16) 0.4746(5) 0.8303(3) 0.0266(17) Uani 1 1 d . . . . .
C00F C -0.0340(17) 0.4466(5) 0.7952(3) 0.0276(18) Uani 1 1 d . . . . .
H00F H -0.0296 0.4685 0.7652 0.033 Uiso 1 1 calc R . . . .
C00G C -0.3969(18) 0.5384(5) 0.8284(3) 0.0290(18) Uani 1 1 d . . . . .
C00H C -0.2130(17) 0.4417(5) 0.8761(3) 0.0293(18) Uani 1 1 d . . . . .
C00I C 0.711(2) 0.1365(5) 0.9073(3) 0.034(2) Uani 1 1 d . . . . .
H00I H 0.6417 0.1373 0.9378 0.041 Uiso 1 1 calc R . . . .
C00J C 0.908(2) 0.0836(5) 0.8947(3) 0.034(2) Uani 1 1 d . . . . .
C00K C 0.1268(17) 0.3507(5) 0.8535(3) 0.0276(18) Uani 1 1 d . . . . .
C00L C -0.0469(17) 0.3793(5) 0.8880(3) 0.0296(18) Uani 1 1 d . . . . .
H00L H -0.0517 0.3573 0.9180 0.035 Uiso 1 1 calc R . . . .
C00M C 0.9240(18) 0.1349(5) 0.8155(3) 0.0306(19) Uani 1 1 d . . . . .
H00M H 1.0001 0.1347 0.7854 0.037 Uiso 1 1 calc R . . . .
C00N C 0.169(2) 0.3093(6) 0.6049(3) 0.039(2) Uani 1 1 d . . . . .
H00A H -0.0132 0.3320 0.6048 0.047 Uiso 1 1 calc R . . . .
H00B H 0.1494 0.2540 0.6105 0.047 Uiso 1 1 calc R . . . .
C00O C 0.3341(19) 0.3444(6) 0.6447(3) 0.035(2) Uani 1 1 d . . . . .
H00C H 0.3350 0.4004 0.6408 0.042 Uiso 1 1 calc R . . . .
H00D H 0.5221 0.3266 0.6422 0.042 Uiso 1 1 calc R . . . .
C00P C 0.3985(17) 0.3664(5) 0.7320(3) 0.0286(18) Uani 1 1 d . . . . .
H00E H 0.5908 0.3542 0.7275 0.034 Uiso 1 1 calc R . . . .
H00G H 0.3772 0.4220 0.7281 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.2318(16) 0.3256(5) 0.6936(3) 0.0288(18) Uani 1 1 d . . . . .
H00H H 0.2412 0.2699 0.6985 0.035 Uiso 1 1 calc R . . . .
H00J H 0.0413 0.3412 0.6960 0.035 Uiso 1 1 calc R . . . .
C00R C -0.722(2) 0.6158(6) 0.8662(4) 0.041(2) Uani 1 1 d . . . . .
H00R H -0.8334 0.6325 0.8907 0.049 Uiso 1 1 calc R . . . .
C00S C -0.5342(19) 0.5532(6) 0.8694(4) 0.035(2) Uani 1 1 d . . . . .
C00T C -0.717(2) 0.6480(6) 0.8224(4) 0.042(2) Uani 1 1 d . . . . .
H00T H -0.8257 0.6900 0.8136 0.050 Uiso 1 1 calc R . . . .
C00U C 0.301(2) 0.3220(7) 0.5557(4) 0.046(3) Uani 1 1 d . . . . .
H00K H 0.3608 0.3756 0.5532 0.055 Uiso 1 1 calc R . . . .
H00N H 0.4626 0.2893 0.5533 0.055 Uiso 1 1 calc R . . . .
C00V C 0.108(3) 0.3038(7) 0.5144(4) 0.051(3) Uani 1 1 d . . . . .
H00O H -0.0434 0.3404 0.5153 0.061 Uiso 1 1 calc R . . . .
H00P H 0.2057 0.3127 0.4852 0.061 Uiso 1 1 calc R . . . .
C00W C -0.008(3) 0.2241(8) 0.5130(4) 0.053(3) Uani 1 1 d . . . . .
H00Q H -0.1332 0.2197 0.4862 0.064 Uiso 1 1 calc R . . . .
H00S H -0.1123 0.2149 0.5415 0.064 Uiso 1 1 calc R . . . .
C00X C 0.216(3) 0.1625(8) 0.5088(5) 0.068(4) Uani 1 1 d . . . . .
H00U H 0.3125 0.1696 0.4797 0.103 Uiso 1 1 calc GR . . . .
H00V H 0.1340 0.1117 0.5092 0.103 Uiso 1 1 calc GR . . . .
H00W H 0.3417 0.1673 0.5349 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00D 1.751(9) . ?
S002 C00G 1.731(9) . ?
S002 C00T 1.728(10) . ?
S003 C00H 1.753(9) . ?
S003 C00S 1.745(10) . ?
Cl04 C00J 1.739(9) . ?
N005 C008 1.383(11) . ?
N005 C00B 1.397(11) . ?
N005 C00P 1.445(11) . ?
N006 C008 1.313(11) . ?
N006 C00A 1.391(11) . ?
N007 C009 1.301(11) . ?
N007 C00C 1.406(11) . ?
C008 C009 1.438(12) . ?
C009 C00K 1.459(12) . ?
C00A C00C 1.378(13) . ?
C00A C00M 1.417(12) . ?
C00B C00F 1.383(12) . ?
C00B C00K 1.422(12) . ?
C00C C00I 1.411(12) . ?
C00D C00J 1.383(14) . ?
C00D C00M 1.368(13) . ?
C00E C00F 1.394(12) . ?
C00E C00G 1.435(11) . ?
C00E C00H 1.413(13) . ?
C00F H00F 0.9300 . ?
C00G C00S 1.365(14) . ?
C00H C00L 1.385(12) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.373(13) . ?
C00K C00L 1.387(12) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N C00O 1.504(13) . ?
C00N C00U 1.555(14) . ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00O C00Q 1.508(13) . ?
C00P H00E 0.9700 . ?
C00P H00G 0.9700 . ?
C00P C00Q 1.522(12) . ?
C00Q H00H 0.9700 . ?
C00Q H00J 0.9700 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.417(13) . ?
C00R C00T 1.356(16) . ?
C00T H00T 0.9300 . ?
C00U H00K 0.9700 . ?
C00U H00N 0.9700 . ?
C00U C00V 1.527(16) . ?
C00V H00O 0.9700 . ?
C00V H00P 0.9700 . ?
C00V C00W 1.485(18) . ?
C00W H00Q 0.9700 . ?
C00W H00S 0.9700 . ?
C00W C00X 1.529(18) . ?
C00X H00U 0.9600 . ?
C00X H00V 0.9600 . ?
C00X H00W 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00T S002 C00G 90.4(5) . . ?
C00S S003 C00H 90.4(5) . . ?
C008 N005 C00B 108.6(7) . . ?
C008 N005 C00P 125.6(7) . . ?
C00B N005 C00P 125.8(7) . . ?
C008 N006 C00A 111.4(7) . . ?
C009 N007 C00C 113.5(8) . . ?
N005 C008 C009 109.4(7) . . ?
N006 C008 N005 125.2(8) . . ?
N006 C008 C009 125.4(8) . . ?
N007 C009 C008 123.2(8) . . ?
N007 C009 C00K 130.8(8) . . ?
C008 C009 C00K 106.0(7) . . ?
N006 C00A C00M 116.3(8) . . ?
C00C C00A N006 124.4(8) . . ?
C00C C00A C00M 119.2(8) . . ?
N005 C00B C00K 109.5(7) . . ?
C00F C00B N005 128.3(8) . . ?
C00F C00B C00K 122.2(8) . . ?
N007 C00C C00I 116.7(9) . . ?
C00A C00C N007 122.1(8) . . ?
C00A C00C C00I 121.3(8) . . ?
C00J C00D Cl01 119.5(7) . . ?
C00M C00D Cl01 118.3(8) . . ?
C00M C00D C00J 122.2(8) . . ?
C00F C00E C00G 129.3(8) . . ?
C00F C00E C00H 121.9(8) . . ?
C00H C00E C00G 108.8(8) . . ?
C00B C00F C00E 116.4(8) . . ?
C00B C00F H00F 121.8 . . ?
C00E C00F H00F 121.8 . . ?
C00E C00G S002 133.2(7) . . ?
C00S C00G S002 111.1(7) . . ?
C00S C00G C00E 115.6(8) . . ?
C00E C00H S003 113.4(7) . . ?
C00L C00H S003 125.5(7) . . ?
C00L C00H C00E 121.1(8) . . ?
C00C C00I H00I 120.7 . . ?
C00J C00I C00C 118.6(9) . . ?
C00J C00I H00I 120.7 . . ?
C00D C00J Cl04 121.4(7) . . ?
C00I C00J Cl04 118.4(8) . . ?
C00I C00J C00D 120.2(8) . . ?
C00B C00K C009 106.4(7) . . ?
C00L C00K C009 132.9(8) . . ?
C00L C00K C00B 120.7(8) . . ?
C00H C00L C00K 117.7(8) . . ?
C00H C00L H00L 121.2 . . ?
C00K C00L H00L 121.2 . . ?
C00A C00M H00M 120.7 . . ?
C00D C00M C00A 118.5(9) . . ?
C00D C00M H00M 120.7 . . ?
H00A C00N H00B 107.8 . . ?
C00O C00N H00A 109.0 . . ?
C00O C00N H00B 109.0 . . ?
C00O C00N C00U 112.9(8) . . ?
C00U C00N H00A 109.0 . . ?
C00U C00N H00B 109.0 . . ?
C00N C00O H00C 108.6 . . ?
C00N C00O H00D 108.6 . . ?
C00N C00O C00Q 114.8(8) . . ?
H00C C00O H00D 107.5 . . ?
C00Q C00O H00C 108.6 . . ?
C00Q C00O H00D 108.6 . . ?
N005 C00P H00E 108.5 . . ?
N005 C00P H00G 108.5 . . ?
N005 C00P C00Q 115.1(7) . . ?
H00E C00P H00G 107.5 . . ?
C00Q C00P H00E 108.5 . . ?
C00Q C00P H00G 108.5 . . ?
C00O C00Q C00P 112.1(7) . . ?
C00O C00Q H00H 109.2 . . ?
C00O C00Q H00J 109.2 . . ?
C00P C00Q H00H 109.2 . . ?
C00P C00Q H00J 109.2 . . ?
H00H C00Q H00J 107.9 . . ?
C00S C00R H00R 124.7 . . ?
C00T C00R H00R 124.7 . . ?
C00T C00R C00S 110.6(9) . . ?
C00G C00S S003 111.8(7) . . ?
C00G C00S C00R 114.2(9) . . ?
C00R C00S S003 134.0(8) . . ?
S002 C00T H00T 123.1 . . ?
C00R C00T S002 113.7(8) . . ?
C00R C00T H00T 123.1 . . ?
C00N C00U H00K 108.9 . . ?
C00N C00U H00N 108.9 . . ?
H00K C00U H00N 107.7 . . ?
C00V C00U C00N 113.4(9) . . ?
C00V C00U H00K 108.9 . . ?
C00V C00U H00N 108.9 . . ?
C00U C00V H00O 108.2 . . ?
C00U C00V H00P 108.2 . . ?
H00O C00V H00P 107.4 . . ?
C00W C00V C00U 116.3(10) . . ?
C00W C00V H00O 108.2 . . ?
C00W C00V H00P 108.2 . . ?
C00V C00W H00Q 109.3 . . ?
C00V C00W H00S 109.3 . . ?
C00V C00W C00X 111.8(11) . . ?
H00Q C00W H00S 107.9 . . ?
C00X C00W H00Q 109.3 . . ?
C00X C00W H00S 109.3 . . ?
C00W C00X H00U 109.5 . . ?
C00W C00X H00V 109.5 . . ?
C00W C00X H00W 109.5 . . ?
H00U C00X H00V 109.5 . . ?
H00U C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
